19Alpha-Hydroxyasiatic Acid
PubChem CID: 490367
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| Compound Synonyms | 19Alpha-Hydroxyasiatic Acid, 23-hydroxytormentic acid, 70868-78-9, meyanthic acid, 19 alpha-Hydroxyasiatic acid, (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEBI:67915, 23-Hydroxytormenticacid, 19, A-Hydroxyasiatic acid, (2alpha,3beta)-2,3,19,23-tetrahydroxyurs-12-en-28-oic acid, 89786-84-5, 19?-hydroxyasiatic acid, 19??-Hydroxyasiatic acid, Niga-ichigoside F1 aglycone, CHEMBL515920, SCHEMBL5797542, HY-N8164, AKOS040760190, DA-49135, DA-60073, MS-29376, PD197605, CS-0140231, E88645, 23-Hydroxytormentic acid, >=95% (LC/MS-ELSD), Q27136389, (2a,3b,4a)-2,3,19,23-Tetrahydroxyurs-12-en-28-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@]C)O)[C@@H]CC6))C))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCOKATFNRPZIIU-NIZSJLHKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.575 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.762 |
| Synonyms | 19-alpha-hydroxyasiatic acids, 19alpha-hydroxyasiatic acid, 23-hydroxytormentic acid, 23-oh-tormentic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | 19Alpha-Hydroxyasiatic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.539889600000002 |
| Inchi | InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Brandisiana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Epilobium Hirsutum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Eria Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Melaleuca Genistifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Meyna Spinosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 13. Outgoing r'ship
FOUND_INto/from Pyracantha Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Rubus Ellipticus (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Reference:ISBN:9789327275590 - 21. Outgoing r'ship
FOUND_INto/from Zanthoxylum Brachyacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all